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Ajuganipponin B

E3L065112
Internal ID: BDB065112
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065112/BDB065112.sdf
Basic Properties
Compound ID
E3L065112
Internal ID
BDB065112
Molecular formula
C29H40O9
Molecular weight
532.630000
Exact mass
532.267233
XLogP
3.8341
TPSA
117.7300
HBA / HBD
9 / 0
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 6990.00000000 nM
3 activity record(s) imported
InChIKey
CHIBTOSDROCERR-OEGSVNHNSA-N
SMILES
C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1
Aliases
BDBM50646874 (preferred) Ajuganipponin B (source_name) BDBM50646874 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646874 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646874 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID56668492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065112/BDB065112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065112/BDB065112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065112/BDB065112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065112/BDB065112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065112/BDB065112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646874 IC50 6990 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646874 Kd 127000 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646874 Kd 16000 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1